Chemical Properties of 1,2-Benzenedimethanethiol, S,S'-diacetyl-

InChI

InChI=1S/C12H14O2S2/c1-9(13)15-7-11-5-3-4-6-12(11)8-16-10(2)14/h3-6H,7-8H2,1-2H3

InChI Key

QWQXTHVGDKJKJU-UHFFFAOYSA-N

Formula

C12H14O2S2

SMILES

CC(=O)SCc1ccccc1CSC(C)=O

Molecular Weight¹

254.37

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5134		Relay (1.0) Calculated Property
ΔfH°gas	-268.06	kJ/mol	Relay (1.0) Calculated Property
ΔfusH°	31.95	kJ/mol	Joback Calculated Property
ΔvapH°	87.76	kJ/mol	Relay (1.0) Calculated Property
IE	8.88	eV	Relay (1.0) Calculated Property
log10WS	-2.91		Relay (1.0) Calculated Property
logPoct/wat	3.246		Crippen Calculated Property
McVol	192.020	ml/mol	McGowan Calculated Property
Pc	2787.66	kPa	Joback Calculated Property
Inp	[2010.50; 2010.50]
Inp	2010.50		NIST
Inp	2010.50		NIST
Tboil	581.66	K	Relay (1.0) Calculated Property
Tc	800.69	K	Relay (1.0) Calculated Property
Tfus	336.74	K	Relay (1.0) Calculated Property
Vc	0.636	m3/kmol	Relay (1.0) Calculated Property

Cheméo can also estimate Standard Gibbs free energy of formation for this compound, but it falls outside the models' validated range, so it is not shown here. Open the prediction tool to compute it on demand.

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[487.79; 547.96]	J/mol×K	[751.12; 999.32]
Cp,gas	487.79	J/mol×K	751.12	Joback Calculated Property
Cp,gas	500.60	J/mol×K	792.49	Joback Calculated Property
Cp,gas	512.27	J/mol×K	833.85	Joback Calculated Property
Cp,gas	522.81	J/mol×K	875.22	Joback Calculated Property
Cp,gas	532.26	J/mol×K	916.59	Joback Calculated Property
Cp,gas	540.63	J/mol×K	957.96	Joback Calculated Property
Cp,gas	547.96	J/mol×K	999.32	Joback Calculated Property

Similar Compounds

Find more compounds similar to 1,2-Benzenedimethanethiol, S,S'-diacetyl-.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
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